[2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate

C24H40O3 — CID 150283154

IUPAC[2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate
SMILESCCCCCCCCCc1ccc(OC(=O)O)c(CC(CC)CCCC)c1
InChIInChI=1S/C24H40O3/c1-4-7-9-10-11-12-13-15-21-16-17-23(27-24(25)26)22(19-21)18-20(6-3)14-8-5-2/h16-17,19-20H,4-15,18H2,1-3H3,(H,25,26)
InChIKeyGGABJWCKXUDQFP-UHFFFAOYSA-N
MW376.58 g/mol
LogP7.80
Rot. Bonds15

About [2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate

[2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate (PubChem CID 150283154) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is [2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate
PubChem CID150283154
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name[2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate
SMILESCCCCCCCCCc1ccc(OC(=O)O)c(CC(CC)CCCC)c1
InChIInChI=1S/C24H40O3/c1-4-7-9-10-11-12-13-15-21-16-17-23(27-24(25)26)22(19-21)18-20(6-3)14-8-5-2/h16-17,19-20H,4-15,18H2,1-3H3,(H,25,26)
InChIKeyGGABJWCKXUDQFP-UHFFFAOYSA-N
XLogP7.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
(4-hexyl-2-phenylphenyl) hydrogen carbonate
CID 66629329
2-ethylhexyl-[2-(2-ethylhexyl)-4-nonylphenyl]-trihydroxy-λ5-phosphane
CID 118126828
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
(4-iodo-2-octylphenyl) hydrogen carbonate
CID 54572223
[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90031266
(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate
CID 21424405
(4-decyl-2-pentanoyloxyphenyl) pentanoate
CID 90024332
4-(2,4-dioctylphenoxy)butane-2-sulfonic acid
CID 101315765
1-(6-ethyloctyl)-4-octylbenzene
CID 142518839
(2-pentylphenyl) hydrogen carbonate
CID 66866102
bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
CID 70631476

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate?
The IUPAC name of [2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate (CID 150283154) is [2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate.
What is the SMILES notation for [2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate?
The canonical SMILES for [2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate is CCCCCCCCCc1ccc(OC(=O)O)c(CC(CC)CCCC)c1.
What is the InChIKey of [2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate?
The InChIKey is GGABJWCKXUDQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-4-7-9-10-11-12-13-15-21-16-17-23(27-24(25)26)22(19-21)18-20(6-3)14-8-5-2/h16-17,19-20H,4-15,18H2,1-3H3,(H,25,26).
What are the key properties of [2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate?
[2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate has a molecular weight of 376.58 g/mol, XLogP of 7.80, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate is sourced from PubChem (CID 150283154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).